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Re: [abinit-forum] More help needed with screening calculation


Chronological Thread 
  • From: Valerio Olevano <valerio.olevano@polytechnique.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] More help needed with screening calculation
  • Date: 09 Jun 2004 20:55:14 +0200
  • Organization:

I hope someone else is going to tell you
what is a g-shell.
however in the abinit log file of the calculation
generating your KSS file, you should find something like
Shells found:
number of shell number of G vectors cut-off energy
1 1 0.000
2 9 0.567
3 15 0.756
4 27 1.513
5 51 2.080
6 59 2.269
7 65 3.026
8 89 3.593
9 113 3.782
10 137 4.538
11 145 5.106
12 169 5.106
13 181 6.051
(probably it's better to read this in a log for a calculation
done with all the symmetries. but then ALWAYS use the KSS with nsym=1)
then you are not allowed to use in your GW calculation for
npwwfn npw...
values which are different from the numbers of G vectors who close
a shell (the second column).
sorry, I know already very well that to make other people
use a code, we should write books of manuals, but
you can imagine we haven't the time.

V. Olevano





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